4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide

C29H32N4OS — CID 4273334

About 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide

4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide (PubChem CID 4273334) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide
• PubChem CID: 4273334
• Molecular Formula: C29H32N4OS
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.23
• IUPAC Name: 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)NC(C)CCc3ccccc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C29H32N4OS/c1-22-15-19-25(20-16-22)28-31-32-29(33(28)26-12-7-4-8-13-26)35-21-9-14-27(34)30-23(2)17-18-24-10-5-3-6-11-24/h3-8,10-13,15-16,19-20,23H,9,14,17-18,21H2,1-2H3,(H,30,34)
• InChIKey: ULHFHPYDEHNFQB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide?

The IUPAC name of 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide (CID 4273334) is 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide.

What is the SMILES notation for 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide?

The canonical SMILES for 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide is Cc1ccc(-c2nnc(SCCCC(=O)NC(C)CCc3ccccc3)n2-c2ccccc2)cc1.

What is the InChIKey of 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide?

The InChIKey is ULHFHPYDEHNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-22-15-19-25(20-16-22)28-31-32-29(33(28)26-12-7-4-8-13-26)35-21-9-14-27(34)30-23(2)17-18-24-10-5-3-6-11-24/h3-8,10-13,15-16,19-20,23H,9,14,17-18,21H2,1-2H3,(H,30,34).

What are the key properties of 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide?

4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide has a molecular weight of 484.67 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide is sourced from PubChem (CID 4273334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).